Structure Database (LMSD)

H O H H H H
Common Name
1,4-cholestadienone
Systematic Name
Cholesta-1,4-dien-3-one
Synonyms
  • 1,4-cholestadien-3-one
LM ID
LMST01010353
Formula
C27H42O
Exact Mass
Calculate m/z
382.323565
Sum Composition
ST 27:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
AARSTNLEOKIRTL-GYKMGIIDSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Other Databases

CHEBI ID
157654
PubChem CID
164675

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 427.09
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.37
Molar Refractivity 117.96

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Created at
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Updated at
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